[(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone

C30H40N6O3 — CID 168803211

IUPAC[(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
SMILESCc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCOC[C@H]6C)CC5)cc4)C3)c(C)n2n1
InChIInChI=1S/C30H40N6O3/c1-19-18-38-16-15-35(19)29(37)25-7-5-23(6-8-25)24-9-11-26(12-10-24)34-14-13-27(17-34)39-28-20(2)31-30-32-22(4)33-36(30)21(28)3/h9-12,19,23,25,27H,5-8,13-18H2,1-4H3/t19-,23?,25?,27-/m1/s1
InChIKeyHEFOWRWEZJKRFS-DEVRTDNXSA-N
MW532.69 g/mol
LogP4.23
Rot. Bonds5

About [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone

[(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone (PubChem CID 168803211) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
PubChem CID168803211
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name[(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
SMILESCc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCOC[C@H]6C)CC5)cc4)C3)c(C)n2n1
InChIInChI=1S/C30H40N6O3/c1-19-18-38-16-15-35(19)29(37)25-7-5-23(6-8-25)24-9-11-26(12-10-24)34-14-13-27(17-34)39-28-20(2)31-30-32-22(4)33-36(30)21(28)3/h9-12,19,23,25,27H,5-8,13-18H2,1-4H3/t19-,23?,25?,27-/m1/s1
InChIKeyHEFOWRWEZJKRFS-DEVRTDNXSA-N
XLogP4.23
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
The IUPAC name of [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone (CID 168803211) is [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone.
What is the SMILES notation for [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
The canonical SMILES for [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone is Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCOC[C@H]6C)CC5)cc4)C3)c(C)n2n1.
What is the InChIKey of [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
The InChIKey is HEFOWRWEZJKRFS-DEVRTDNXSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-19-18-38-16-15-35(19)29(37)25-7-5-23(6-8-25)24-9-11-26(12-10-24)34-14-13-27(17-34)39-28-20(2)31-30-32-22(4)33-36(30)21(28)3/h9-12,19,23,25,27H,5-8,13-18H2,1-4H3/t19-,23?,25?,27-/m1/s1.
What are the key properties of [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?
[(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone has a molecular weight of 532.69 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylmorpholin-4-yl]-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone is sourced from PubChem (CID 168803211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).